methyl 3-[[4-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]amino]thiophene-2-carboxylate

C22H17N3O4S — CID 36670505

IUPACmethyl 3-[[4-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1ccc(-n2c(C)nc3ccccc3c2=O)cc1
InChIInChI=1S/C22H17N3O4S/c1-13-23-17-6-4-3-5-16(17)21(27)25(13)15-9-7-14(8-10-15)20(26)24-18-11-12-30-19(18)22(28)29-2/h3-12H,1-2H3,(H,24,26)
InChIKeyHRLMFBYMCCTJLH-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.79
Rot. Bonds4

About methyl 3-[[4-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]amino]thiophene-2-carboxylate

methyl 3-[[4-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]amino]thiophene-2-carboxylate (PubChem CID 36670505) has the molecular formula C22H17N3O4S and a molecular weight of 419.46 g/mol. Its IUPAC name is methyl 3-[[4-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]amino]thiophene-2-carboxylate
PubChem CID36670505
Molecular FormulaC22H17N3O4S
Molecular Weight419.46 g/mol
Exact Mass419.09
IUPAC Namemethyl 3-[[4-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1ccc(-n2c(C)nc3ccccc3c2=O)cc1
InChIInChI=1S/C22H17N3O4S/c1-13-23-17-6-4-3-5-16(17)21(27)25(13)15-9-7-14(8-10-15)20(26)24-18-11-12-30-19(18)22(28)29-2/h3-12H,1-2H3,(H,24,26)
InChIKeyHRLMFBYMCCTJLH-UHFFFAOYSA-N
XLogP3.79
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]amino]benzamide
CID 9399217
4-methyl-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzamide
CID 7294843
N-(5-cyano-2-methoxyphenyl)-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide
CID 49182677
N-[2-(4-methoxyphenoxy)-3-pyridinyl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide
CID 55661317
4-(2-methyl-4-oxoquinazolin-3-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 32624561
4-(2-methyl-4-oxoquinazolin-3-yl)-N-(2-piperidin-1-ylphenyl)benzamide
CID 43027483
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide
CID 39776818
N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide
CID 39218858
N-(3-iodo-4-methylphenyl)-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide
CID 46809727
N-[2-fluoro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-methylbenzamide
CID 7593064
4-(2-methyl-4-oxoquinazolin-3-yl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 39776766
4-(2-methyl-4-oxoquinazolin-3-yl)-N-[4-(2-methylpropanoylamino)phenyl]benzamide
CID 39777242

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[4-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]amino]thiophene-2-carboxylate (CID 36670505) is methyl 3-[[4-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[4-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[4-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)c1ccc(-n2c(C)nc3ccccc3c2=O)cc1.
What is the InChIKey of methyl 3-[[4-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]amino]thiophene-2-carboxylate?
The InChIKey is HRLMFBYMCCTJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4S/c1-13-23-17-6-4-3-5-16(17)21(27)25(13)15-9-7-14(8-10-15)20(26)24-18-11-12-30-19(18)22(28)29-2/h3-12H,1-2H3,(H,24,26).
What are the key properties of methyl 3-[[4-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]amino]thiophene-2-carboxylate?
methyl 3-[[4-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]amino]thiophene-2-carboxylate has a molecular weight of 419.46 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 36670505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).